CID 6448897

155271-51-5

Structural Information

Molecular Formula
C17H17BrN4O3
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C17H17BrN4O3/c1-20-13(8-6-10-5-7-12(25-4)11(18)9-10)19-15-14(20)16(23)22(3)17(24)21(15)2/h5-9H,1-4H3/b8-6+
InChIKey
AJXUNUBTDNCKNZ-SOFGYWHQSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

404.0484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.055676 181.8
[M+Na]+ 427.037618 199.0
[M-H]- 403.041124 189.1
[M+NH4]+ 422.082223 195.6
[M+K]+ 443.011558 185.5
[M+H-H2O]+ 387.045660 179.4
[M+HCOO]- 449.046601 200.4
[M+CH3COO]- 463.062251 220.0
[M+Na-2H]- 425.023066 184.8
[M]+ 404.04785142 207.9
[M]- 404.04894858 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe